pCCDS Overlap Derivatives
Open
Nobody has claimed this yet.
- Dominant language
- C++
- Stars
- 35
- Forks
- 15
- PR merge metrics
- No merged PRs in 30d
Description
To proceed with implementing FanPT capabilities in PyCI, we need to calculate the derivatives of the overlap matrices.
This feature is already implemented for AP1roG, but is not currently available in the code for pCCD+S.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Locate the existing AP1roG overlap-derivative implementation and the corresponding pCCD+S code, then compare how the derivative calculation is represented. Done means pCCD+S exposes the required overlap-matrix derivatives so FanPT implementation can proceed; no file or test is named in the issue.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100